2-(5-fluoro-2-methoxyphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 710947
• 分子式: C18H22FN3O3S
• 平均质量: 379.4489832
• 单一同位素质量: 379.1365908
• SMILES: c1(C(N2CCN(Cc3nc(sc3)C)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1csc(n1)C)C(=O)O)F
• InChI: InChI=1S/C18H22FN3O3S/c1-12-20-14(11-26-12)10-21-5-7-22(8-6-21)17(18(23)24)15-9-13(19)3-4-16(15)25-2/h3-4,9,11,17H,5-8,10H2,1-2H3,(H,23,24)
• InChIKey: VROFXJAHQAUSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (5-fluoro-2-methoxyphenyl){4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9457307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07276127
• LogD (pH = 7.4): -1.0237906
• Log P: -0.04960137
• 摩尔折射率: 96.8998 cm^3
• 极化性: 37.435932 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.38
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6